6-[6-(2,4-difluorophenyl)-3-(trifluoromethyl)-2-pyridinyl]-1-phenyl-3-(1-thiophen-2-ylisoquinolin-6-yl)isoquinoline

C40H22F5N3S — CID 126544749

IUPAC6-[6-(2,4-difluorophenyl)-3-(trifluoromethyl)-2-pyridinyl]-1-phenyl-3-(1-thiophen-2-ylisoquinolin-6-yl)isoquinoline
SMILESFc1ccc(-c2ccc(C(F)(F)F)c(-c3ccc4c(-c5ccccc5)nc(-c5ccc6c(-c7cccs7)nccc6c5)cc4c3)n2)c(F)c1
InChIInChI=1S/C40H22F5N3S/c41-28-10-13-31(33(42)22-28)34-15-14-32(40(43,44)45)38(47-34)26-9-12-30-27(20-26)21-35(48-37(30)23-5-2-1-3-6-23)25-8-11-29-24(19-25)16-17-46-39(29)36-7-4-18-49-36/h1-22H
InChIKeyFRNYIXJYXHZVHP-UHFFFAOYSA-N
MW671.69 g/mol
LogP11.87
Rot. Bonds5

About 6-[6-(2,4-difluorophenyl)-3-(trifluoromethyl)-2-pyridinyl]-1-phenyl-3-(1-thiophen-2-ylisoquinolin-6-yl)isoquinoline

6-[6-(2,4-difluorophenyl)-3-(trifluoromethyl)-2-pyridinyl]-1-phenyl-3-(1-thiophen-2-ylisoquinolin-6-yl)isoquinoline (PubChem CID 126544749) has the molecular formula C40H22F5N3S and a molecular weight of 671.69 g/mol. Its IUPAC name is 6-[6-(2,4-difluorophenyl)-3-(trifluoromethyl)-2-pyridinyl]-1-phenyl-3-(1-thiophen-2-ylisoquinolin-6-yl)isoquinoline.

Molecular Properties

Compound Name6-[6-(2,4-difluorophenyl)-3-(trifluoromethyl)-2-pyridinyl]-1-phenyl-3-(1-thiophen-2-ylisoquinolin-6-yl)isoquinoline
PubChem CID126544749
Molecular FormulaC40H22F5N3S
Molecular Weight671.69 g/mol
Exact Mass671.15
IUPAC Name6-[6-(2,4-difluorophenyl)-3-(trifluoromethyl)-2-pyridinyl]-1-phenyl-3-(1-thiophen-2-ylisoquinolin-6-yl)isoquinoline
SMILESFc1ccc(-c2ccc(C(F)(F)F)c(-c3ccc4c(-c5ccccc5)nc(-c5ccc6c(-c7cccs7)nccc6c5)cc4c3)n2)c(F)c1
InChIInChI=1S/C40H22F5N3S/c41-28-10-13-31(33(42)22-28)34-15-14-32(40(43,44)45)38(47-34)26-9-12-30-27(20-26)21-35(48-37(30)23-5-2-1-3-6-23)25-8-11-29-24(19-25)16-17-46-39(29)36-7-4-18-49-36/h1-22H
InChIKeyFRNYIXJYXHZVHP-UHFFFAOYSA-N
XLogP11.87
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.69
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(2,4-difluorophenyl)-3-(trifluoromethyl)-2-pyridinyl]-1-phenyl-3-(1-thiophen-2-ylisoquinolin-6-yl)isoquinoline?
The IUPAC name of 6-[6-(2,4-difluorophenyl)-3-(trifluoromethyl)-2-pyridinyl]-1-phenyl-3-(1-thiophen-2-ylisoquinolin-6-yl)isoquinoline (CID 126544749) is 6-[6-(2,4-difluorophenyl)-3-(trifluoromethyl)-2-pyridinyl]-1-phenyl-3-(1-thiophen-2-ylisoquinolin-6-yl)isoquinoline.
What is the SMILES notation for 6-[6-(2,4-difluorophenyl)-3-(trifluoromethyl)-2-pyridinyl]-1-phenyl-3-(1-thiophen-2-ylisoquinolin-6-yl)isoquinoline?
The canonical SMILES for 6-[6-(2,4-difluorophenyl)-3-(trifluoromethyl)-2-pyridinyl]-1-phenyl-3-(1-thiophen-2-ylisoquinolin-6-yl)isoquinoline is Fc1ccc(-c2ccc(C(F)(F)F)c(-c3ccc4c(-c5ccccc5)nc(-c5ccc6c(-c7cccs7)nccc6c5)cc4c3)n2)c(F)c1.
What is the InChIKey of 6-[6-(2,4-difluorophenyl)-3-(trifluoromethyl)-2-pyridinyl]-1-phenyl-3-(1-thiophen-2-ylisoquinolin-6-yl)isoquinoline?
The InChIKey is FRNYIXJYXHZVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22F5N3S/c41-28-10-13-31(33(42)22-28)34-15-14-32(40(43,44)45)38(47-34)26-9-12-30-27(20-26)21-35(48-37(30)23-5-2-1-3-6-23)25-8-11-29-24(19-25)16-17-46-39(29)36-7-4-18-49-36/h1-22H.
What are the key properties of 6-[6-(2,4-difluorophenyl)-3-(trifluoromethyl)-2-pyridinyl]-1-phenyl-3-(1-thiophen-2-ylisoquinolin-6-yl)isoquinoline?
6-[6-(2,4-difluorophenyl)-3-(trifluoromethyl)-2-pyridinyl]-1-phenyl-3-(1-thiophen-2-ylisoquinolin-6-yl)isoquinoline has a molecular weight of 671.69 g/mol, XLogP of 11.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2,4-difluorophenyl)-3-(trifluoromethyl)-2-pyridinyl]-1-phenyl-3-(1-thiophen-2-ylisoquinolin-6-yl)isoquinoline is sourced from PubChem (CID 126544749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).